Energy spectrum and optical transitions in C80 fullerene isomers

The energy spectra of all isomers of the C₈₀ fullerene have been calculated in terms of the Schubin-Wonsowskii-Hubbard model. On this basis, their optical absorption spectra have also been calculated. The optical absorption spectra calculated for the endohedral Ca@C₈₀, Ba@C₈₀, and Sr@C₈₀ fullerenes with the I _h symmetry agree well with the experimental data. This circumstance allows us to conclude that the optical absorption spectra of other isomers (for which experimental data are unavailable) obtained in this work can be used for their identification.     

Calculation and interpretation of the absorption and fluorescence spectra of indole in the isolated state and aqueous solution

We have calculated the vibronic absorption and fluorescence spectra of the first (¹ L _b ) and second (¹ L _a ) electronic transitions of indole in the isolated state and aqueous solution. The vibrational structure of the absorption and fluorescence spectra has been interpreted. The influence of the aqueous solution on the vibronic spectra has been shown.     

Vibrational energy transport in molecular wires

Motivated by recent experimental observation (see, e.g., I. V. Rubtsov, Acc. Chem. Res. 42, 1385 (2009)) of vibrational energy transport in (CH₂O) _N and (CF₂) _N molecular chains (N = 4–12), in this paper we present and solve analytically a simple one dimensional model to describe theoretically these data. To mimic multiple conformations of the molecular chains, our model includes random off-diagonal couplings between neigh-boring sites. For the sake of simplicity, we assume Gaussian distribution with dispersion σ for these coupling matrix elements. Within the model we find that initially locally excited vibrational state can propagate along the chain. However, the propagation is neither ballistic nor diffusion like. The time T _m for the first passage of the excitation along the chain, scales linearly with N in the agreement with the experimental data. Distribution of the excitation energies over the chain fragments (sites in the model) remains random, and the vibrational energy, transported to the chain end at t = T _m is dramatically decreased when σ is larger than characteristic interlevel spacing in the chain vibrational spectrum. We do believe that the problem we have solved is not only of intellectual interest (or to rationalize mentioned above experimental data) but also of relevance to design optimal molecular wires providing fast energy transport in various chemical and biological reactions.     

Thermoelectric and dielectric investigations of the thermochromism of various na-acetylacetonate phases and intermediates

Sodium acetylacetonate was prepared by the interaction of sodium metal with acetylacetone. A fresh sample and various samples preheated at various temperatures were carefully prepared. Measurements were made by x-ray diffraction, IR absorption spectroscopy and differential thermal analysis (DTA). The temperature dependence of the electrical and dielectric properties of selective batches of Na-acetylacetonate phase and intermediates was measured.     

EFFECTS OF FREE-STREAM VELOCITY ON TURBULENT NATURAL-CONVECTION FLOW ALONG A VERTICAL PLATE

A detailed measurement of heat transfer and fluid flow of turbulent boundary-layer air flow in natural and mixed convection adjacent to an isothermal vertical flat plate are reported. A cold-wire anemometer and laser Doppler velocimeter were used, respectively, to measure simultaneously the time-mean turbulent temperature and velocity distributions and their turbulent fluctuations. In this experimental study, measurements of the flow and thermal fields were carried out at one streamwise location, x     

Determination of 13CO2/12CO2 Ratio by IRMS and NDIRS

Abstract

Breath tests using ¹³C-labelled substrates require the measurement of ¹³CO₂/¹²CO₂ ratio in breath gas samples. Next to isotope ratio mass spectrometry (IRMS), which is very sensitive but also complex and expensive, alternatively isotope selective nondispersive infrared spectrometry (NDIRS) can be used to determine the ¹³CO₂/¹²CO₂ ratio in expired breath. In this study we compared NDIRS- with IRMS-results to investigate whether the less expensive and very simply to operate NDIRS works as reliable as IRMS. For this purpose we applicated 1-¹³C-Phenylalanine to patients with advanced liver cirrhosis and healthy volunteers and took duplicated breath samples for IRMS and NDIRS at selected time points. Our data show a good correlation between these two methods for a small number of samples as required for simple breath tests. Longer series, where repeated measurements are required on the NDIRS instrument lead to a decreasing correlation. This indicates the superiority of IRMS concerning ¹³CO₂-kinetics over longer time periods.     

Dynamic chaos phenomenon and coherent radiation accompanying high energy particle motion through crystals

Abstract

A crystal has a regular structure, therefore every motion in such a structure seems to be regular. However, it is not actually so and even in perfect crystals the particle motion may be either regular or chaotic. Everything depends on the number of integrals of motion determining a particle trajectory.

The character of particle motion in a crystal, i.e. its regularity or chaoticity, affects many physical processes accompanying the particle motion through a crystal. In this paper we shall consider the effect of dynamic chaos on the coherent radiation of fast particles in a crystal.

We also consider the validity conditions of coherent radiation theory results, the role of the second and higher Born approximations in the radiation theory of fast particles in crystals, the continuous string approximation in this theory, the coherent radiation in the model of random strings, and the multiple scattering effect on the coherent radiation.